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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.8409194     -299.1198608     0.2789414     0.0000000 299.1198608
cm-1   376.7     315.5     61.2      
eV -8131.875 0.047 -8131.828 -8139.465 0.039 -8139.426 7.590 0.008 7.598 0.000 8139.465
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).